CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192478 (2534865)

Formula C₇H₈N₂O₂

MW 152.15

InChIKey ABHXYFPEQCXJJJ-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP -0.0594

PSA 65.72

MR 40.1494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.9581

PM7_Total_Energy_ev -1930.72595

PM7_Electronic_Energy_ev -9474.19138

PM7_Dipole_Debye 5.25751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 177.45

PM7_COSMO_Volue_cubic_ang 175.34

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 9.476

PM7_Global_Hardness_ev 4.738

PM7_Global_Softness_ev 0.21105951878429718

PM7_Chemical_Potential_ev -5.279

PM7_Electronigativity_ev 5.279

PM7_Back_Donation_Energy_ev -1.1845

PM7_Electrophilicity_ev 2.9408865555086536

OPENEYE_Name 6-cyclopropyl-1~{H}-pyrimidine-2,4-dione

SMILES c1c([nH]c(=O)[nH]c1=O)C2CC2

Canonical_SMILES O=c1[nH]c(=O)[nH]c(c1)C1CC1

InChI 1/C7H8N2O2/c10-6-3-5(4-1-2-4)8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)/f/h8-9H

InChI_3D 1S/C7H8N2O2/c10-6-3-5(4-1-2-4)8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)

AuxInfo 1/1/N:5,6,1,7,2,3,4,8,9,10,11/E:(1,2)/F:m/E:m/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;s1;;;s5;s2s5s6;s2s4;s3s4;d3;d4;s1;s5;s5;s6;s6;s7;s8;s9;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.1788,2.8184,0;-2.1632,2.6423,0;-1.5181,1.8757,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4327,-.2506,0;-1.1803,3.3184,0;-.6861,2.7332,0;-2.5957,2.3915,0;-2.3352,3.1117,0;-1.8386,1.492,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates CHEMBL5192478

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192478.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192478.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192478.sdf

Formula	C₇H₈N₂O₂
MW	152.15
InChIKey	ABHXYFPEQCXJJJ-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	-0.0594
PSA	65.72
MR	40.1494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.9581
PM7_Total_Energy_ev	-1930.72595
PM7_Electronic_Energy_ev	-9474.19138
PM7_Dipole_Debye	5.25751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	177.45
PM7_COSMO_Volue_cubic_ang	175.34
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	9.476
PM7_Global_Hardness_ev	4.738
PM7_Global_Softness_ev	0.21105951878429718
PM7_Chemical_Potential_ev	-5.279
PM7_Electronigativity_ev	5.279
PM7_Back_Donation_Energy_ev	-1.1845
PM7_Electrophilicity_ev	2.9408865555086536
OPENEYE_Name	6-cyclopropyl-1~{H}-pyrimidine-2,4-dione
SMILES	c1c([nH]c(=O)[nH]c1=O)C2CC2
Canonical_SMILES	O=c1[nH]c(=O)[nH]c(c1)C1CC1
InChI	1/C7H8N2O2/c10-6-3-5(4-1-2-4)8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)/f/h8-9H
InChI_3D	1S/C7H8N2O2/c10-6-3-5(4-1-2-4)8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)
AuxInfo	1/1/N:5,6,1,7,2,3,4,8,9,10,11/E:(1,2)/F:m/E:m/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;s1;;;s5;s2s5s6;s2s4;s3s4;d3;d4;s1;s5;s5;s6;s6;s7;s8;s9;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.1788,2.8184,0;-2.1632,2.6423,0;-1.5181,1.8757,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4327,-.2506,0;-1.1803,3.3184,0;-.6861,2.7332,0;-2.5957,2.3915,0;-2.3352,3.1117,0;-1.8386,1.492,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	CHEMBL5192478
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192478.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192478.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192478.sdf